chempirical

3-Iodophenylisothiocyanate

C7H4INSCAS 3125-73-3261.08 g/mol

Open in Covalent MOL file
INS
Aryl halideIsothiocyanate

Properties

Molecular formula
C7H4INS
Molar mass
261.08 g/mol
Exact mass
260.9109 Da
logP
3.03Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless. Search the SDS library

Identifiers

CAS number
3125-73-3
SMILES
C1=CC(=CC(=C1)I)N=C=S
InChIKey
LKCSXVAACHUTGC-UHFFFAOYSA-N
InChI
InChI=1S/C7H4INS/c8-6-2-1-3-7(4-6)9-5-10/h1-4H

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

1 names
  • 3-Iodophenyl isothiocyanate

Work with 3-Iodophenylisothiocyanate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Chlorophenyl isothiocyanate2392-68-958 % similar 3-Fluorophenyl isothiocyanate404-72-858 % similar 3-Bromophenyl isothiocyanate2131-59-156 % similar 3-Methylphenyl isothiocyanate621-30-756 % similar Phenyl isothiocyanate103-72-054 % similar 3-Isothiocyanatobenzonitrile3125-78-853 % similar 3-(Trifluoromethyl)phenyl isothiocyanate1840-19-351 % similar 3-Ethylphenyl isothiocyanate19241-20-451 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

4-Iodophenylisothiocyanate2059-76-9

Elsewhere

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